@article {CHONG2023147359,
	title = {DFT computation of the photoemission spectra of acrylamide vapor},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {266},
	year = {2023},
	pages = {147359},
	abstract = {Synchrontron radiation enabled recent measurement of the complete photoemission spectrum of acrylamide reported by Evangelisti et al. in Photochem. 2 (2022) 463. It seems to be a pity that calculation with the usually reliable ab initio method SAC-CI did not produce good agreement with experiment. In the present study, we use density functional theory methods in order to improve the agreement between experiment and theory. Such agreement helps to validate the DFT methods used. Our DFT results also suggest that two peaks in the N1s X-ray absorptiom spectrum have been incorrectly assigned.},
	keywords = {Acrylamide vapor, Core electrons, DFT computations, Valence electrons, Vertical ionization energies, X-ray absorption spectra},
	issn = {0368-2048},
	doi = {https://doi.org/10.1016/j.elspec.2023.147359},
	url = {https://www.sciencedirect.com/science/article/pii/S0368204823000762},
	author = {Delano P. Chong}
}
@article {29816,
	title = {Computational study of the structures and photoelectron spectra of gas-phase nitrosamines: Dimethylnitrosamine, N-nitrosopyrrolidine and 1-nitrosoaziridine},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {232},
	year = {2019},
	pages = {35 - 39},
	abstract = {<p>The structures of three nitrosamines in gas phase are optimized with various levels of theory available in the Gaussian program. For dimethylnitrosamine and N-nitrosopyrrolidine, the reported rotational constants from microwave spectra let us select the best optimized geometry. For 1-nitrosoaziridine, however, we decide to choose the geometry optimized by CCSD/cc-pVTZ method. At these geometries, the photoelectron spectra are calculated with established methods using the Amsterdam Density Functional program. The calculated ionization energies of valence electrons agree well with available experimental data and provide values for the missing photoelectron data. On the other hand, the computed core-electron binding energies of dimethylnitrosamine agree well with the values from 1975 X-ray solid-state photoelectron spectra after adding the work function. The predicted values for N-nitrosopyrrolidine and 1-nitrosoaziridine must wait for experiments for confirmation.</p>},
	keywords = {core-electron binding energies, ESCA, Nitrosamines, photoelectron spectra, structures, Vertical ionization energies},
	issn = {0368-2048},
	doi = {https://doi.org/10.1016/j.elspec.2018.12.001},
	url = {http://www.sciencedirect.com/science/article/pii/S0368204818302275},
	author = {Delano P. Chong}
}
